USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 160 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 166:sc= -0.0914 (180deg=-0.364) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.21 USER MOD Single : A 6 THR OG1 : rot 57:sc= 1.24 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.396 K(o=-0.4,f=-2.7) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.518 X(o=-0.52,f=-0.092) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.666 0.316 -0.094 1.00 21.24 N ATOM 2 CA MET A 1 2.187 0.439 -1.466 1.00 21.25 C ATOM 3 C MET A 1 2.099 -0.929 -2.135 1.00 51.12 C ATOM 4 O MET A 1 2.190 -1.038 -3.358 1.00 30.31 O ATOM 5 CB MET A 1 3.111 1.355 -2.271 1.00 13.15 C ATOM 6 CG MET A 1 4.549 0.866 -2.332 1.00 53.32 C ATOM 7 SD MET A 1 5.428 1.477 -3.783 1.00 4.23 S ATOM 8 CE MET A 1 6.925 0.497 -3.709 1.00 24.34 C ATOM 0 H1 MET A 1 2.943 1.253 0.262 1.00 21.24 H new ATOM 0 H2 MET A 1 1.909 -0.072 0.505 1.00 21.24 H new ATOM 0 H3 MET A 1 3.488 -0.321 -0.069 1.00 21.24 H new ATOM 0 HA MET A 1 1.189 0.876 -1.439 1.00 21.25 H new ATOM 0 HB2 MET A 1 2.724 1.447 -3.286 1.00 13.15 H new ATOM 0 HB3 MET A 1 3.093 2.352 -1.831 1.00 13.15 H new ATOM 0 HG2 MET A 1 5.076 1.184 -1.432 1.00 53.32 H new ATOM 0 HG3 MET A 1 4.558 -0.224 -2.338 1.00 53.32 H new ATOM 0 HE1 MET A 1 7.574 0.761 -4.544 1.00 24.34 H new ATOM 0 HE2 MET A 1 7.443 0.694 -2.770 1.00 24.34 H new ATOM 0 HE3 MET A 1 6.670 -0.561 -3.767 1.00 24.34 H new ATOM 18 N TRP A 2 1.922 -1.968 -1.327 1.00 54.30 N ATOM 19 CA TRP A 2 1.822 -3.328 -1.842 1.00 75.45 C ATOM 20 C TRP A 2 0.364 -3.756 -1.972 1.00 53.41 C ATOM 21 O TRP A 2 0.023 -4.593 -2.808 1.00 44.12 O ATOM 22 CB TRP A 2 2.571 -4.299 -0.928 1.00 13.44 C ATOM 23 CG TRP A 2 3.691 -5.019 -1.615 1.00 51.45 C ATOM 24 CD1 TRP A 2 4.822 -4.463 -2.141 1.00 50.54 C ATOM 25 CD2 TRP A 2 3.786 -6.427 -1.853 1.00 61.32 C ATOM 26 NE1 TRP A 2 5.615 -5.441 -2.692 1.00 14.32 N ATOM 27 CE2 TRP A 2 5.002 -6.655 -2.527 1.00 51.22 C ATOM 28 CE3 TRP A 2 2.964 -7.519 -1.561 1.00 10.34 C ATOM 29 CZ2 TRP A 2 5.412 -7.928 -2.913 1.00 31.21 C ATOM 30 CZ3 TRP A 2 3.372 -8.782 -1.944 1.00 41.13 C ATOM 31 CH2 TRP A 2 4.587 -8.978 -2.614 1.00 23.53 C ATOM 0 H TRP A 2 1.845 -1.894 -0.313 1.00 54.30 H new ATOM 0 HA TRP A 2 2.277 -3.348 -2.832 1.00 75.45 H new ATOM 0 HB2 TRP A 2 2.971 -3.749 -0.076 1.00 13.44 H new ATOM 0 HB3 TRP A 2 1.867 -5.031 -0.533 1.00 13.44 H new ATOM 0 HD1 TRP A 2 5.059 -3.409 -2.126 1.00 50.54 H new ATOM 0 HE1 TRP A 2 6.514 -5.288 -3.149 1.00 14.32 H new ATOM 0 HE3 TRP A 2 2.026 -7.378 -1.045 1.00 10.34 H new ATOM 0 HZ2 TRP A 2 6.348 -8.081 -3.430 1.00 31.21 H new ATOM 0 HZ3 TRP A 2 2.744 -9.633 -1.723 1.00 41.13 H new ATOM 0 HH2 TRP A 2 4.878 -9.978 -2.900 1.00 23.53 H new ATOM 42 N LYS A 3 -0.495 -3.175 -1.140 1.00 64.32 N ATOM 43 CA LYS A 3 -1.917 -3.494 -1.162 1.00 72.55 C ATOM 44 C LYS A 3 -2.604 -2.837 -2.355 1.00 43.32 C ATOM 45 O LYS A 3 -3.628 -3.319 -2.840 1.00 20.44 O ATOM 46 CB LYS A 3 -2.583 -3.039 0.138 1.00 74.21 C ATOM 47 CG LYS A 3 -2.493 -1.542 0.376 1.00 40.22 C ATOM 48 CD LYS A 3 -3.092 -1.153 1.717 1.00 23.22 C ATOM 49 CE LYS A 3 -2.531 0.170 2.215 1.00 20.05 C ATOM 50 NZ LYS A 3 -2.640 0.296 3.695 1.00 1.53 N ATOM 0 H LYS A 3 -0.230 -2.480 -0.442 1.00 64.32 H new ATOM 0 HA LYS A 3 -2.020 -4.575 -1.256 1.00 72.55 H new ATOM 0 HB2 LYS A 3 -3.632 -3.333 0.121 1.00 74.21 H new ATOM 0 HB3 LYS A 3 -2.119 -3.560 0.976 1.00 74.21 H new ATOM 0 HG2 LYS A 3 -1.450 -1.229 0.338 1.00 40.22 H new ATOM 0 HG3 LYS A 3 -3.014 -1.014 -0.423 1.00 40.22 H new ATOM 0 HD2 LYS A 3 -4.176 -1.078 1.625 1.00 23.22 H new ATOM 0 HD3 LYS A 3 -2.887 -1.935 2.449 1.00 23.22 H new ATOM 0 HE2 LYS A 3 -1.485 0.256 1.919 1.00 20.05 H new ATOM 0 HE3 LYS A 3 -3.065 0.993 1.740 1.00 20.05 H new ATOM 0 HZ1 LYS A 3 -2.247 1.211 3.995 1.00 1.53 H new ATOM 0 HZ2 LYS A 3 -3.640 0.240 3.975 1.00 1.53 H new ATOM 0 HZ3 LYS A 3 -2.109 -0.475 4.149 1.00 1.53 H new ATOM 64 N THR A 4 -2.033 -1.732 -2.826 1.00 63.31 N ATOM 65 CA THR A 4 -2.589 -1.009 -3.962 1.00 54.31 C ATOM 66 C THR A 4 -2.831 -1.942 -5.143 1.00 43.43 C ATOM 67 O THR A 4 -3.956 -2.107 -5.615 1.00 42.32 O ATOM 68 CB THR A 4 -1.661 0.137 -4.408 1.00 61.54 C ATOM 69 OG1 THR A 4 -0.455 0.118 -3.637 1.00 2.32 O ATOM 70 CG2 THR A 4 -2.349 1.484 -4.251 1.00 34.12 C ATOM 0 H THR A 4 -1.185 -1.319 -2.437 1.00 63.31 H new ATOM 0 HA THR A 4 -3.540 -0.589 -3.634 1.00 54.31 H new ATOM 0 HB THR A 4 -1.421 -0.008 -5.461 1.00 61.54 H new ATOM 0 HG1 THR A 4 0.130 0.848 -3.927 1.00 2.32 H new ATOM 0 HG21 THR A 4 -1.674 2.277 -4.572 1.00 34.12 H new ATOM 0 HG22 THR A 4 -3.251 1.505 -4.863 1.00 34.12 H new ATOM 0 HG23 THR A 4 -2.616 1.636 -3.205 1.00 34.12 H new ATOM 78 N PRO A 5 -1.751 -2.568 -5.634 1.00 21.01 N ATOM 79 CA PRO A 5 -1.821 -3.497 -6.766 1.00 44.41 C ATOM 80 C PRO A 5 -2.533 -4.796 -6.407 1.00 24.32 C ATOM 81 O PRO A 5 -2.958 -5.547 -7.285 1.00 63.53 O ATOM 82 CB PRO A 5 -0.350 -3.766 -7.095 1.00 51.32 C ATOM 83 CG PRO A 5 0.376 -3.516 -5.818 1.00 74.52 C ATOM 84 CD PRO A 5 -0.379 -2.418 -5.121 1.00 22.53 C ATOM 0 HA PRO A 5 -2.390 -3.083 -7.599 1.00 44.41 H new ATOM 0 HB2 PRO A 5 -0.202 -4.789 -7.440 1.00 51.32 H new ATOM 0 HB3 PRO A 5 0.005 -3.108 -7.888 1.00 51.32 H new ATOM 0 HG2 PRO A 5 0.409 -4.417 -5.205 1.00 74.52 H new ATOM 0 HG3 PRO A 5 1.408 -3.221 -6.007 1.00 74.52 H new ATOM 0 HD2 PRO A 5 -0.341 -2.529 -4.037 1.00 22.53 H new ATOM 0 HD3 PRO A 5 0.032 -1.436 -5.355 1.00 22.53 H new ATOM 92 N THR A 6 -2.660 -5.057 -5.109 1.00 55.34 N ATOM 93 CA THR A 6 -3.320 -6.266 -4.634 1.00 35.00 C ATOM 94 C THR A 6 -4.826 -6.199 -4.866 1.00 45.43 C ATOM 95 O THR A 6 -5.459 -7.203 -5.192 1.00 35.31 O ATOM 96 CB THR A 6 -3.054 -6.499 -3.135 1.00 22.31 C ATOM 97 OG1 THR A 6 -1.645 -6.591 -2.896 1.00 41.43 O ATOM 98 CG2 THR A 6 -3.738 -7.770 -2.655 1.00 30.40 C ATOM 0 H THR A 6 -2.314 -4.447 -4.369 1.00 55.34 H new ATOM 0 HA THR A 6 -2.904 -7.097 -5.204 1.00 35.00 H new ATOM 0 HB THR A 6 -3.462 -5.654 -2.581 1.00 22.31 H new ATOM 0 HG1 THR A 6 -1.204 -5.779 -3.222 1.00 41.43 H new ATOM 0 HG21 THR A 6 -3.536 -7.913 -1.594 1.00 30.40 H new ATOM 0 HG22 THR A 6 -4.813 -7.686 -2.811 1.00 30.40 H new ATOM 0 HG23 THR A 6 -3.356 -8.623 -3.216 1.00 30.40 H new ATOM 106 N LEU A 7 -5.393 -5.009 -4.698 1.00 64.10 N ATOM 107 CA LEU A 7 -6.825 -4.810 -4.890 1.00 61.35 C ATOM 108 C LEU A 7 -7.132 -4.423 -6.333 1.00 41.15 C ATOM 109 O LEU A 7 -8.286 -4.446 -6.762 1.00 41.50 O ATOM 110 CB LEU A 7 -7.342 -3.730 -3.939 1.00 51.32 C ATOM 111 CG LEU A 7 -8.439 -4.162 -2.965 1.00 42.13 C ATOM 112 CD1 LEU A 7 -9.682 -4.602 -3.723 1.00 21.45 C ATOM 113 CD2 LEU A 7 -7.939 -5.279 -2.061 1.00 11.01 C ATOM 0 H LEU A 7 -4.883 -4.168 -4.429 1.00 64.10 H new ATOM 0 HA LEU A 7 -7.330 -5.750 -4.670 1.00 61.35 H new ATOM 0 HB2 LEU A 7 -6.500 -3.350 -3.361 1.00 51.32 H new ATOM 0 HB3 LEU A 7 -7.720 -2.900 -4.535 1.00 51.32 H new ATOM 0 HG LEU A 7 -8.703 -3.308 -2.341 1.00 42.13 H new ATOM 0 HD11 LEU A 7 -10.452 -4.906 -3.014 1.00 21.45 H new ATOM 0 HD12 LEU A 7 -10.052 -3.774 -4.327 1.00 21.45 H new ATOM 0 HD13 LEU A 7 -9.434 -5.442 -4.372 1.00 21.45 H new ATOM 0 HD21 LEU A 7 -8.732 -5.574 -1.374 1.00 11.01 H new ATOM 0 HD22 LEU A 7 -7.648 -6.136 -2.668 1.00 11.01 H new ATOM 0 HD23 LEU A 7 -7.078 -4.928 -1.492 1.00 11.01 H new ATOM 125 N LYS A 8 -6.091 -4.069 -7.080 1.00 30.32 N ATOM 126 CA LYS A 8 -6.247 -3.680 -8.476 1.00 73.23 C ATOM 127 C LYS A 8 -6.147 -4.894 -9.394 1.00 20.40 C ATOM 128 O LYS A 8 -7.109 -5.251 -10.075 1.00 21.33 O ATOM 129 CB LYS A 8 -5.185 -2.648 -8.861 1.00 54.43 C ATOM 130 CG LYS A 8 -5.556 -1.820 -10.080 1.00 4.44 C ATOM 131 CD LYS A 8 -6.324 -0.568 -9.691 1.00 0.24 C ATOM 132 CE LYS A 8 -5.416 0.651 -9.643 1.00 41.53 C ATOM 133 NZ LYS A 8 -5.392 1.274 -8.291 1.00 34.55 N ATOM 0 H LYS A 8 -5.129 -4.044 -6.741 1.00 30.32 H new ATOM 0 HA LYS A 8 -7.236 -3.237 -8.595 1.00 73.23 H new ATOM 0 HB2 LYS A 8 -5.016 -1.980 -8.016 1.00 54.43 H new ATOM 0 HB3 LYS A 8 -4.244 -3.162 -9.054 1.00 54.43 H new ATOM 0 HG2 LYS A 8 -4.651 -1.540 -10.620 1.00 4.44 H new ATOM 0 HG3 LYS A 8 -6.159 -2.422 -10.760 1.00 4.44 H new ATOM 0 HD2 LYS A 8 -7.128 -0.396 -10.407 1.00 0.24 H new ATOM 0 HD3 LYS A 8 -6.790 -0.714 -8.717 1.00 0.24 H new ATOM 0 HE2 LYS A 8 -4.404 0.361 -9.927 1.00 41.53 H new ATOM 0 HE3 LYS A 8 -5.755 1.385 -10.375 1.00 41.53 H new ATOM 0 HZ1 LYS A 8 -4.762 2.101 -8.301 1.00 34.55 H new ATOM 0 HZ2 LYS A 8 -6.353 1.574 -8.030 1.00 34.55 H new ATOM 0 HZ3 LYS A 8 -5.045 0.582 -7.596 1.00 34.55 H new ATOM 147 N TYR A 9 -4.978 -5.526 -9.406 1.00 54.24 N ATOM 148 CA TYR A 9 -4.753 -6.700 -10.241 1.00 42.33 C ATOM 149 C TYR A 9 -5.241 -7.966 -9.544 1.00 50.12 C ATOM 150 O TYR A 9 -5.895 -8.812 -10.155 1.00 24.13 O ATOM 151 CB TYR A 9 -3.267 -6.832 -10.581 1.00 53.23 C ATOM 152 CG TYR A 9 -2.966 -6.663 -12.053 1.00 63.23 C ATOM 153 CD1 TYR A 9 -3.181 -7.703 -12.950 1.00 10.31 C ATOM 154 CD2 TYR A 9 -2.465 -5.465 -12.547 1.00 64.33 C ATOM 155 CE1 TYR A 9 -2.906 -7.554 -14.296 1.00 13.34 C ATOM 156 CE2 TYR A 9 -2.188 -5.307 -13.892 1.00 14.25 C ATOM 157 CZ TYR A 9 -2.411 -6.354 -14.762 1.00 3.24 C ATOM 158 OH TYR A 9 -2.136 -6.200 -16.101 1.00 65.31 O ATOM 0 H TYR A 9 -4.172 -5.245 -8.847 1.00 54.24 H new ATOM 0 HA TYR A 9 -5.320 -6.573 -11.163 1.00 42.33 H new ATOM 0 HB2 TYR A 9 -2.706 -6.088 -10.016 1.00 53.23 H new ATOM 0 HB3 TYR A 9 -2.914 -7.811 -10.256 1.00 53.23 H new ATOM 0 HD1 TYR A 9 -3.570 -8.644 -12.589 1.00 10.31 H new ATOM 0 HD2 TYR A 9 -2.289 -4.643 -11.869 1.00 64.33 H new ATOM 0 HE1 TYR A 9 -3.078 -8.373 -14.979 1.00 13.34 H new ATOM 0 HE2 TYR A 9 -1.799 -4.369 -14.260 1.00 14.25 H new ATOM 0 HH TYR A 9 -1.795 -5.296 -16.263 1.00 65.31 H new ATOM 168 N PHE A 10 -4.919 -8.088 -8.261 1.00 32.43 N ATOM 169 CA PHE A 10 -5.324 -9.251 -7.479 1.00 2.24 C ATOM 170 C PHE A 10 -6.718 -9.052 -6.890 1.00 44.03 C ATOM 171 O PHE A 10 -7.270 -9.950 -6.257 1.00 71.50 O ATOM 172 CB PHE A 10 -4.317 -9.513 -6.357 1.00 0.23 C ATOM 173 CG PHE A 10 -3.381 -10.651 -6.645 1.00 62.33 C ATOM 174 CD1 PHE A 10 -3.761 -11.959 -6.393 1.00 33.53 C ATOM 175 CD2 PHE A 10 -2.121 -10.414 -7.170 1.00 5.54 C ATOM 176 CE1 PHE A 10 -2.901 -13.009 -6.657 1.00 14.24 C ATOM 177 CE2 PHE A 10 -1.256 -11.459 -7.436 1.00 14.11 C ATOM 178 CZ PHE A 10 -1.648 -12.758 -7.180 1.00 21.30 C ATOM 0 H PHE A 10 -4.379 -7.397 -7.740 1.00 32.43 H new ATOM 0 HA PHE A 10 -5.350 -10.114 -8.144 1.00 2.24 H new ATOM 0 HB2 PHE A 10 -3.734 -8.608 -6.185 1.00 0.23 H new ATOM 0 HB3 PHE A 10 -4.859 -9.723 -5.435 1.00 0.23 H new ATOM 0 HD1 PHE A 10 -4.741 -12.161 -5.986 1.00 33.53 H new ATOM 0 HD2 PHE A 10 -1.811 -9.400 -7.374 1.00 5.54 H new ATOM 0 HE1 PHE A 10 -3.209 -14.024 -6.454 1.00 14.24 H new ATOM 0 HE2 PHE A 10 -0.276 -11.260 -7.843 1.00 14.11 H new ATOM 0 HZ PHE A 10 -0.975 -13.577 -7.389 1.00 21.30 H new ATOM 188 N GLY A 11 -7.280 -7.866 -7.104 1.00 74.43 N ATOM 189 CA GLY A 11 -8.604 -7.570 -6.589 1.00 11.33 C ATOM 190 C GLY A 11 -9.619 -8.637 -6.947 1.00 24.51 C ATOM 191 O GLY A 11 -10.183 -9.288 -6.068 1.00 3.41 O ATOM 0 H GLY A 11 -6.842 -7.106 -7.624 1.00 74.43 H new ATOM 0 HA2 GLY A 11 -8.554 -7.470 -5.505 1.00 11.33 H new ATOM 0 HA3 GLY A 11 -8.937 -6.610 -6.983 1.00 11.33 H new ATOM 195 N GLY A 12 -9.853 -8.818 -8.243 1.00 70.23 N ATOM 196 CA GLY A 12 -10.808 -9.814 -8.693 1.00 21.33 C ATOM 197 C GLY A 12 -10.498 -11.198 -8.156 1.00 52.23 C ATOM 198 O GLY A 12 -11.386 -12.045 -8.054 1.00 2.11 O ATOM 0 H GLY A 12 -9.398 -8.293 -8.990 1.00 70.23 H new ATOM 0 HA2 GLY A 12 -11.810 -9.521 -8.378 1.00 21.33 H new ATOM 0 HA3 GLY A 12 -10.812 -9.843 -9.783 1.00 21.33 H new ATOM 202 N PHE A 13 -9.235 -11.429 -7.814 1.00 71.04 N ATOM 203 CA PHE A 13 -8.810 -12.721 -7.288 1.00 42.22 C ATOM 204 C PHE A 13 -9.116 -12.828 -5.797 1.00 73.43 C ATOM 205 O PHE A 13 -9.410 -13.910 -5.290 1.00 13.21 O ATOM 206 CB PHE A 13 -7.313 -12.925 -7.529 1.00 24.44 C ATOM 207 CG PHE A 13 -6.839 -14.316 -7.215 1.00 15.14 C ATOM 208 CD1 PHE A 13 -6.814 -14.774 -5.907 1.00 63.43 C ATOM 209 CD2 PHE A 13 -6.421 -15.165 -8.227 1.00 12.33 C ATOM 210 CE1 PHE A 13 -6.378 -16.053 -5.616 1.00 30.22 C ATOM 211 CE2 PHE A 13 -5.985 -16.445 -7.941 1.00 41.22 C ATOM 212 CZ PHE A 13 -5.964 -16.890 -6.634 1.00 13.10 C ATOM 0 H PHE A 13 -8.488 -10.739 -7.892 1.00 71.04 H new ATOM 0 HA PHE A 13 -9.365 -13.500 -7.812 1.00 42.22 H new ATOM 0 HB2 PHE A 13 -7.087 -12.699 -8.571 1.00 24.44 H new ATOM 0 HB3 PHE A 13 -6.755 -12.214 -6.920 1.00 24.44 H new ATOM 0 HD1 PHE A 13 -7.138 -14.125 -5.107 1.00 63.43 H new ATOM 0 HD2 PHE A 13 -6.436 -14.823 -9.251 1.00 12.33 H new ATOM 0 HE1 PHE A 13 -6.361 -16.398 -4.593 1.00 30.22 H new ATOM 0 HE2 PHE A 13 -5.661 -17.097 -8.739 1.00 41.22 H new ATOM 0 HZ PHE A 13 -5.625 -17.890 -6.408 1.00 13.10 H new ATOM 222 N ASN A 14 -9.045 -11.698 -5.101 1.00 65.35 N ATOM 223 CA ASN A 14 -9.313 -11.665 -3.668 1.00 50.24 C ATOM 224 C ASN A 14 -10.784 -11.951 -3.384 1.00 32.53 C ATOM 225 O ASN A 14 -11.183 -12.121 -2.231 1.00 71.13 O ATOM 226 CB ASN A 14 -8.925 -10.303 -3.088 1.00 35.45 C ATOM 227 CG ASN A 14 -7.432 -10.048 -3.160 1.00 14.22 C ATOM 228 OD1 ASN A 14 -6.983 -9.107 -3.815 1.00 74.33 O ATOM 229 ND2 ASN A 14 -6.655 -10.887 -2.485 1.00 14.44 N ATOM 0 H ASN A 14 -8.804 -10.793 -5.506 1.00 65.35 H new ATOM 0 HA ASN A 14 -8.712 -12.440 -3.192 1.00 50.24 H new ATOM 0 HB2 ASN A 14 -9.452 -9.517 -3.630 1.00 35.45 H new ATOM 0 HB3 ASN A 14 -9.251 -10.247 -2.049 1.00 35.45 H new ATOM 0 HD21 ASN A 14 -5.642 -10.765 -2.496 1.00 14.44 H new ATOM 0 HD22 ASN A 14 -7.071 -11.653 -1.955 1.00 14.44 H new ATOM 236 N PHE A 15 -11.586 -12.005 -4.442 1.00 14.22 N ATOM 237 CA PHE A 15 -13.014 -12.271 -4.306 1.00 42.33 C ATOM 238 C PHE A 15 -13.265 -13.395 -3.306 1.00 70.31 C ATOM 239 O PHE A 15 -14.275 -13.401 -2.603 1.00 34.10 O ATOM 240 CB PHE A 15 -13.617 -12.636 -5.664 1.00 72.30 C ATOM 241 CG PHE A 15 -14.621 -11.637 -6.163 1.00 13.45 C ATOM 242 CD1 PHE A 15 -14.508 -10.296 -5.830 1.00 63.21 C ATOM 243 CD2 PHE A 15 -15.678 -12.037 -6.964 1.00 11.10 C ATOM 244 CE1 PHE A 15 -15.431 -9.375 -6.287 1.00 3.52 C ATOM 245 CE2 PHE A 15 -16.604 -11.120 -7.424 1.00 51.42 C ATOM 246 CZ PHE A 15 -16.479 -9.786 -7.086 1.00 34.41 C ATOM 0 H PHE A 15 -11.272 -11.868 -5.403 1.00 14.22 H new ATOM 0 HA PHE A 15 -13.494 -11.365 -3.935 1.00 42.33 H new ATOM 0 HB2 PHE A 15 -12.814 -12.729 -6.396 1.00 72.30 H new ATOM 0 HB3 PHE A 15 -14.095 -13.613 -5.589 1.00 72.30 H new ATOM 0 HD1 PHE A 15 -13.690 -9.968 -5.207 1.00 63.21 H new ATOM 0 HD2 PHE A 15 -15.780 -13.078 -7.232 1.00 11.10 H new ATOM 0 HE1 PHE A 15 -15.333 -8.333 -6.019 1.00 3.52 H new ATOM 0 HE2 PHE A 15 -17.424 -11.446 -8.047 1.00 51.42 H new ATOM 0 HZ PHE A 15 -17.200 -9.067 -7.446 1.00 34.41 H new ATOM 256 N SER A 16 -12.338 -14.346 -3.249 1.00 73.51 N ATOM 257 CA SER A 16 -12.460 -15.479 -2.339 1.00 33.12 C ATOM 258 C SER A 16 -12.195 -15.050 -0.899 1.00 10.10 C ATOM 259 O SER A 16 -12.819 -15.554 0.034 1.00 23.24 O ATOM 260 CB SER A 16 -11.487 -16.590 -2.739 1.00 53.44 C ATOM 261 OG SER A 16 -12.180 -17.783 -3.062 1.00 31.04 O ATOM 0 H SER A 16 -11.494 -14.354 -3.822 1.00 73.51 H new ATOM 0 HA SER A 16 -13.480 -15.858 -2.406 1.00 33.12 H new ATOM 0 HB2 SER A 16 -10.894 -16.267 -3.595 1.00 53.44 H new ATOM 0 HB3 SER A 16 -10.791 -16.780 -1.922 1.00 53.44 H new ATOM 0 HG SER A 16 -11.536 -18.477 -3.316 1.00 31.04 H new ATOM 267 N GLN A 17 -11.265 -14.116 -0.728 1.00 53.44 N ATOM 268 CA GLN A 17 -10.916 -13.619 0.597 1.00 14.33 C ATOM 269 C GLN A 17 -11.731 -12.377 0.945 1.00 33.31 C ATOM 270 O GLN A 17 -12.414 -12.338 1.969 1.00 23.13 O ATOM 271 CB GLN A 17 -9.422 -13.299 0.668 1.00 13.04 C ATOM 272 CG GLN A 17 -8.752 -13.801 1.937 1.00 34.03 C ATOM 273 CD GLN A 17 -9.477 -13.360 3.194 1.00 40.44 C ATOM 274 OE1 GLN A 17 -9.767 -14.170 4.074 1.00 24.12 O ATOM 275 NE2 GLN A 17 -9.774 -12.069 3.283 1.00 10.53 N ATOM 0 H GLN A 17 -10.740 -13.688 -1.491 1.00 53.44 H new ATOM 0 HA GLN A 17 -11.148 -14.399 1.322 1.00 14.33 H new ATOM 0 HB2 GLN A 17 -8.923 -13.740 -0.195 1.00 13.04 H new ATOM 0 HB3 GLN A 17 -9.286 -12.220 0.598 1.00 13.04 H new ATOM 0 HG2 GLN A 17 -8.705 -14.890 1.912 1.00 34.03 H new ATOM 0 HG3 GLN A 17 -7.725 -13.438 1.969 1.00 34.03 H new ATOM 0 HE21 GLN A 17 -9.514 -11.433 2.529 1.00 10.53 H new ATOM 0 HE22 GLN A 17 -10.262 -11.713 4.105 1.00 10.53 H new ATOM 284 N ILE A 18 -11.655 -11.366 0.087 1.00 43.11 N ATOM 285 CA ILE A 18 -12.386 -10.124 0.304 1.00 42.32 C ATOM 286 C ILE A 18 -13.880 -10.317 0.069 1.00 71.11 C ATOM 287 O ILE A 18 -14.682 -9.417 0.325 1.00 64.44 O ATOM 288 CB ILE A 18 -11.874 -9.001 -0.618 1.00 1.13 C ATOM 289 CG1 ILE A 18 -12.091 -9.377 -2.085 1.00 12.41 C ATOM 290 CG2 ILE A 18 -10.402 -8.724 -0.348 1.00 73.45 C ATOM 291 CD1 ILE A 18 -12.990 -8.414 -2.829 1.00 11.35 C ATOM 0 H ILE A 18 -11.095 -11.382 -0.765 1.00 43.11 H new ATOM 0 HA ILE A 18 -12.218 -9.836 1.342 1.00 42.32 H new ATOM 0 HB ILE A 18 -12.439 -8.093 -0.408 1.00 1.13 H new ATOM 0 HG12 ILE A 18 -11.125 -9.421 -2.587 1.00 12.41 H new ATOM 0 HG13 ILE A 18 -12.522 -10.377 -2.135 1.00 12.41 H new ATOM 0 HG21 ILE A 18 -10.055 -7.928 -1.007 1.00 73.45 H new ATOM 0 HG22 ILE A 18 -10.274 -8.417 0.690 1.00 73.45 H new ATOM 0 HG23 ILE A 18 -9.822 -9.628 -0.533 1.00 73.45 H new ATOM 0 HD11 ILE A 18 -13.099 -8.743 -3.862 1.00 11.35 H new ATOM 0 HD12 ILE A 18 -13.969 -8.388 -2.351 1.00 11.35 H new ATOM 0 HD13 ILE A 18 -12.550 -7.417 -2.810 1.00 11.35 H new ATOM 303 N LEU A 19 -14.249 -11.497 -0.418 1.00 2.12 N ATOM 304 CA LEU A 19 -15.648 -11.810 -0.686 1.00 31.52 C ATOM 305 C LEU A 19 -16.573 -10.860 0.068 1.00 31.42 C ATOM 306 O LEU A 19 -16.935 -11.112 1.217 1.00 11.14 O ATOM 307 CB LEU A 19 -15.952 -13.257 -0.291 1.00 2.33 C ATOM 308 CG LEU A 19 -17.214 -13.868 -0.899 1.00 55.33 C ATOM 309 CD1 LEU A 19 -17.100 -13.930 -2.415 1.00 14.04 C ATOM 310 CD2 LEU A 19 -17.467 -15.254 -0.324 1.00 42.13 C ATOM 0 H LEU A 19 -13.599 -12.252 -0.635 1.00 2.12 H new ATOM 0 HA LEU A 19 -15.824 -11.687 -1.755 1.00 31.52 H new ATOM 0 HB2 LEU A 19 -15.100 -13.876 -0.574 1.00 2.33 H new ATOM 0 HB3 LEU A 19 -16.036 -13.306 0.795 1.00 2.33 H new ATOM 0 HG LEU A 19 -18.061 -13.231 -0.644 1.00 55.33 H new ATOM 0 HD11 LEU A 19 -18.008 -14.368 -2.831 1.00 14.04 H new ATOM 0 HD12 LEU A 19 -16.968 -12.923 -2.811 1.00 14.04 H new ATOM 0 HD13 LEU A 19 -16.242 -14.543 -2.691 1.00 14.04 H new ATOM 0 HD21 LEU A 19 -18.370 -15.673 -0.769 1.00 42.13 H new ATOM 0 HD22 LEU A 19 -16.619 -15.901 -0.547 1.00 42.13 H new ATOM 0 HD23 LEU A 19 -17.594 -15.182 0.756 1.00 42.13 H new TER 322 LEU A 19